2-nitropent-2-en-1-ol

C5H9NO3 — CID 3025736

IUPAC2-nitropent-2-en-1-ol
SMILESCCC=C(CO)[N+](=O)[O-]
InChIInChI=1S/C5H9NO3/c1-2-3-5(4-7)6(8)9/h3,7H,2,4H2,1H3
InChIKeyTXPLCKZGFUEFGF-UHFFFAOYSA-N
MW131.13 g/mol
LogP0.55
Rot. Bonds3

About 2-nitropent-2-en-1-ol

2-nitropent-2-en-1-ol (PubChem CID 3025736) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is 2-nitropent-2-en-1-ol.

Molecular Properties

Compound Name2-nitropent-2-en-1-ol
PubChem CID3025736
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Name2-nitropent-2-en-1-ol
SMILESCCC=C(CO)[N+](=O)[O-]
InChIInChI=1S/C5H9NO3/c1-2-3-5(4-7)6(8)9/h3,7H,2,4H2,1H3
InChIKeyTXPLCKZGFUEFGF-UHFFFAOYSA-N
XLogP0.55
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitropent-2-en-1-ol?
The IUPAC name of 2-nitropent-2-en-1-ol (CID 3025736) is 2-nitropent-2-en-1-ol.
What is the SMILES notation for 2-nitropent-2-en-1-ol?
The canonical SMILES for 2-nitropent-2-en-1-ol is CCC=C(CO)[N+](=O)[O-].
What is the InChIKey of 2-nitropent-2-en-1-ol?
The InChIKey is TXPLCKZGFUEFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3/c1-2-3-5(4-7)6(8)9/h3,7H,2,4H2,1H3.
What are the key properties of 2-nitropent-2-en-1-ol?
2-nitropent-2-en-1-ol has a molecular weight of 131.13 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitropent-2-en-1-ol is sourced from PubChem (CID 3025736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).